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2-Chlorobenzoic acid, octadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

2-Chlorobenzoic acid, octadecyl ester
SpectraBase Compound ID Hck46aEkvWU
InChI InChI=1S/C25H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25(27)23-20-17-18-21-24(23)26/h17-18,20-21H,2-16,19,22H2,1H3
InChIKey BVHRECHWYGIHRJ-UHFFFAOYSA-N
Mol Weight 409.1 g/mol
Molecular Formula C25H41ClO2
Exact Mass 408.279508 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HD80eyWRa39
Name 2-Chlorobenzoic acid, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.279508258 u
Formula C25H41ClO2
InChI InChI=1S/C25H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25(27)23-20-17-18-21-24(23)26/h17-18,20-21H,2-16,19,22H2,1H3
InChIKey BVHRECHWYGIHRJ-UHFFFAOYSA-N
Molecular Weight 409.054 g/mol
SMILES C(=O)(OCCCCCCCCCCCCCCCCCC)C=1C(Cl)=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.900909